CID 58232935

C42H37InN8NaO6S — CID 58232935

IUPAC—
SMILESCCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.O.[Na+]
InChIInChI=1S/C42H36N8O5S.In.Na.H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);;;1H2/q-2;+2;+1;/p-1
InChIKeyDJHZEHYIRUTUJE-UHFFFAOYSA-M
MW919.68 g/mol
LogP2.53
Rot. Bonds9

About CID 58232935

CID 58232935 (PubChem CID 58232935) has the molecular formula C42H37InN8NaO6S and a molecular weight of 919.68 g/mol.

Molecular Properties

Compound NameCID 58232935
PubChem CID58232935
Molecular FormulaC42H37InN8NaO6S
Molecular Weight919.68 g/mol
Exact Mass919.15
IUPAC Name—
SMILESCCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.O.[Na+]
InChIInChI=1S/C42H36N8O5S.In.Na.H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);;;1H2/q-2;+2;+1;/p-1
InChIKeyDJHZEHYIRUTUJE-UHFFFAOYSA-M
XLogP2.53
TPSA191.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.68
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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sodium 4-ethoxy-3-methylbenzenesulfonate
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4-butoxy-3-methylbenzenesulfonamide
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4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 16687804
4-butoxy-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 27243561
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-butoxy-N-(3-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 91758551
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
CID 71044568
1-(4-butoxy-3-methylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 35203154
sodium;benzenesulfonate;dodecane
CID 23720024

Frequently Asked Questions

What is the IUPAC name of CID 58232935?
The IUPAC name of CID 58232935 (CID 58232935) is not available.
What is the SMILES notation for CID 58232935?
The canonical SMILES for CID 58232935 is CCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.O.[Na+].
What is the InChIKey of CID 58232935?
The InChIKey is DJHZEHYIRUTUJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H36N8O5S.In.Na.H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);;;1H2/q-2;+2;+1;/p-1.
What are the key properties of CID 58232935?
CID 58232935 has a molecular weight of 919.68 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58232935 is sourced from PubChem (CID 58232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).